2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one

C54H72Cl3N11O5Si2 — CID 167628647

IUPAC2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(Cl)n(C)c(=O)c34)ccc2n1.CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6C)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C32H45ClN6O3Si.C22H27Cl2N5O2Si/c1-8-39-18-25-26(35-39)10-9-23(28(25)33)24-17-38(20-41-15-16-43(5,6)7)29-27(24)30(40)36(4)31(34-29)37-13-11-32(12-14-37)19-42-22(3)21(32)2;1-6-29-12-16-17(26-29)8-7-14(19(16)23)15-11-28(13-31-9-10-32(3,4)5)20-18(15)21(30)27(2)22(24)25-20/h9-10,17-18,21-22H,8,11-16,19-20H2,1-7H3;7-8,11-12H,6,9-10,13H2,1-5H3/t21-,22+;/m1./s1
InChIKeyNLWXHACHGBGRMZ-NSLUPJTDSA-N
MW1117.77 g/mol
LogP11.77
Rot. Bonds15

About 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one

2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 167628647) has the molecular formula C54H72Cl3N11O5Si2 and a molecular weight of 1117.77 g/mol. Its IUPAC name is 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID167628647
Molecular FormulaC54H72Cl3N11O5Si2
Molecular Weight1117.77 g/mol
Exact Mass1115.43
IUPAC Name2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(Cl)n(C)c(=O)c34)ccc2n1.CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6C)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C32H45ClN6O3Si.C22H27Cl2N5O2Si/c1-8-39-18-25-26(35-39)10-9-23(28(25)33)24-17-38(20-41-15-16-43(5,6)7)29-27(24)30(40)36(4)31(34-29)37-13-11-32(12-14-37)19-42-22(3)21(32)2;1-6-29-12-16-17(26-29)8-7-14(19(16)23)15-11-28(13-31-9-10-32(3,4)5)20-18(15)21(30)27(2)22(24)25-20/h9-10,17-18,21-22H,8,11-16,19-20H2,1-7H3;7-8,11-12H,6,9-10,13H2,1-5H3/t21-,22+;/m1./s1
InChIKeyNLWXHACHGBGRMZ-NSLUPJTDSA-N
XLogP11.77
TPSA146.21 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.77
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 153397003
5-(4-chloro-2-methylindazol-5-yl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 175618816
tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
CID 166027244
tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 166027150
tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 153396990
2-chloro-5-[8-chloro-2-(methylamino)quinolin-7-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 150365902
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 166027140
tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166027254
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
CID 156776780
2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-4-fluoroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307604
tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 166027199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 167628647) is 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(Cl)n(C)c(=O)c34)ccc2n1.CCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6C)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NLWXHACHGBGRMZ-NSLUPJTDSA-N. The full InChI is InChI=1S/C32H45ClN6O3Si.C22H27Cl2N5O2Si/c1-8-39-18-25-26(35-39)10-9-23(28(25)33)24-17-38(20-41-15-16-43(5,6)7)29-27(24)30(40)36(4)31(34-29)37-13-11-32(12-14-37)19-42-22(3)21(32)2;1-6-29-12-16-17(26-29)8-7-14(19(16)23)15-11-28(13-31-9-10-32(3,4)5)20-18(15)21(30)27(2)22(24)25-20/h9-10,17-18,21-22H,8,11-16,19-20H2,1-7H3;7-8,11-12H,6,9-10,13H2,1-5H3/t21-,22+;/m1./s1.
What are the key properties of 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one?
2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1117.77 g/mol, XLogP of 11.77, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167628647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).